[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

C23H23F3N6O — CID 71711983

IUPAC[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)nc4)n3)cc2)CC1
InChIInChI=1S/C23H23F3N6O/c1-31-9-2-10-32(12-11-31)22(33)16-5-3-15(4-6-16)18-14-29-21(27)20(30-18)17-7-8-19(28-13-17)23(24,25)26/h3-8,13-14H,2,9-12H2,1H3,(H2,27,29)
InChIKeyVGLYCNNNCNWXSU-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.58
Rot. Bonds3

About [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 71711983) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID71711983
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Name[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)nc4)n3)cc2)CC1
InChIInChI=1S/C23H23F3N6O/c1-31-9-2-10-32(12-11-31)22(33)16-5-3-15(4-6-16)18-14-29-21(27)20(30-18)17-7-8-19(28-13-17)23(24,25)26/h3-8,13-14H,2,9-12H2,1H3,(H2,27,29)
InChIKeyVGLYCNNNCNWXSU-UHFFFAOYSA-N
XLogP3.58
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 71711983) is [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)nc4)n3)cc2)CC1.
What is the InChIKey of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is VGLYCNNNCNWXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-31-9-2-10-32(12-11-31)22(33)16-5-3-15(4-6-16)18-14-29-21(27)20(30-18)17-7-8-19(28-13-17)23(24,25)26/h3-8,13-14H,2,9-12H2,1H3,(H2,27,29).
What are the key properties of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 456.47 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 71711983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).